GENERAL INFO

Title: /base-reactants/base-reactants-boh3 base-reactants-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/223
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: H3BO3
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 B3 1.376235
O1 H2 0.973005
B3 O5 1.376254
B3 O4 1.376248
O4 H6 0.973086
O5 H7 0.972933

Solvation input

CPCM Dielectric -0.00406846Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
O 2.2940
H 1.2000
B 1.9200

Total SCF energy

Value Units
Total Energy -251.92661467 Eh
Nuclear Repulsion 115.57620101 Eh
Electronic Energy -367.50281568 Eh
One Electron Energy -575.85171885 Eh
Two Electron Energy 208.34890318 Eh
Potential Energy -503.11788236 Eh
Kinetic Energy 251.19126769 Eh
Virial Ratio 2.00292744
MP2 Energy -252.29285415 Eh
Dispersion correction -0.001613754 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00013 -0.00001 -0.00013
y -0.00015 0.00021 0.00006
z -0.00019 0.00019 0.00000
μ [Debye] 0.00038

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -251.92661467 Eh
CPCM Dielectric -0.00406846 Eh
Nuclear Repulsion 115.57620101 Eh
MP2 Energy -252.29285415 Eh
Dispersion correction -0.001613754 Eh

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